9,13-Dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine
PubChem CID: 23426787
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9,13-dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C11H12N6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WZOZTRVQIMGXAL-UHFFFAOYSA-N |
| Fcsp3 | 0.1818181818181818 |
| Logs | -2.873 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.307 |
| Compound Name | 9,13-Dimethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 228.112 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 228.112 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 228.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.774088152941177 |
| Inchi | InChI=1S/C11H12N6/c1-5-3-4-6-8(15-10(12)14-6)9-7(5)16-11(13)17(9)2/h3-4H,1-2H3,(H2,13,16)(H2,12,14,15) |
| Smiles | CC1=C2C(=C3C(=NC(=N3)N)C=C1)N(C(=N2)N)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Umbellata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thalictrum Hernandezii (Plant) Rel Props:Source_db:cmaup_ingredients